CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference 
121-14-2	2,4-Dinitrotoluene (purified)	Cc1ccc(N(=O)=O)cc1N(=O)=O	in vitro CA positive	in vitro CA positive	Cc1ccc(N(=O)=O)cc1N(=O)=O; OCc1ccc(N(=O)=O)cc1N(=O)=O; O=Cc1ccc(N(=O)=O)cc1N(=O)=O; OC(=O)c1ccc(N(=O)=O)cc1N(=O)=O	Ministry of Labour, Japan: Mutagenicity Test Data of Exist. Chem. Sub., JETOC(Ed.) pp. 482 (1996)(Tables in English); http://www.j-ems.org/the-mutants/mo-ishidate/D-11.html
1582-09-8	trifluralin	CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O	in vitro CA negative	in vitro CA positive	CCCN(CCC)c1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O; CCCNc1c(N(=O)=O)cc(C(F)(F)F)cc1N(=O)=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
97-00-7	2,4-Dinitrochlorobenzene	O=N(=O)c1ccc(Cl)c(N(=O)=O)c1	in vitro CA positive	in vitro CA positive	O=N(=O)c1ccc(Cl)c(N(=O)=O)c1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
39300-45-3	dinocap	CCCCCCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1OC(=O)/C=C/C	in vitro CA negative	in vitro CA positive	CCCCCCC(C)c1cc(N(=O)=O)cc(N(=O)=O)c1OC(=O)/C=C/C	Dinocap, Summary of Toxicological Data, California Department of Food and Agriculture Toxicology Branch; http://www.cdpr.ca.gov/docs/risk/toxsums/pdfs/344.pdf